A three-dimensional pharmacophore model for RXR alpha agonists

作者:Dong Aiguo*; Huo Junfeng; Gao Qingzhi; Zhao Kang; Wei Jing
来源:Journal of Molecular Structure, 2009, 920(1-3): 252-263.
DOI:10.1016/j.molstruc.2008.10.065

摘要

Three-dimensional pharmacophore models were generated for RXR alpha, receptor agonists using quantitative approach (CATALYST HypoRefine). One optimal pharmacophore model for selective RXR alpha agonists was determined through careful validation processes. The best quantitative model (Hypo-1) had four features and eight excluded volumes: three hydrophobic groups and one hydrogen bond receptor. The model was validated using a wide range of test molecules. It could predict agonist activity and identify highly potent molecules. The present results are valuable to discover and develop specific RXR alpha agonists with desired biological activities.